ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate

C11H17F2NO2 — CID 138991030

IUPACethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1(CN)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO2/c1-2-16-8(15)10(7-14)3-9(4-10)5-11(12,13)6-9/h2-7,14H2,1H3
InChIKeyFASBIGJBCAKVLS-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.70
Rot. Bonds3

About ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate

ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate (PubChem CID 138991030) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate
PubChem CID138991030
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nameethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1(CN)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO2/c1-2-16-8(15)10(7-14)3-9(4-10)5-11(12,13)6-9/h2-7,14H2,1H3
InChIKeyFASBIGJBCAKVLS-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl (1R)-1-amino-3,3-difluorocyclopentane-1-carboxylate
CID 162586046
methyl 6-(aminomethyl)-2-oxaspiro[3.3]heptane-6-carboxylate
CID 167724073
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 4,4-difluoro-2-methyloxolane-2-carboxylate
CID 146444920
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate?
The IUPAC name of ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate (CID 138991030) is ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate?
The canonical SMILES for ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate is CCOC(=O)C1(CN)CC2(CC(F)(F)C2)C1.
What is the InChIKey of ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate?
The InChIKey is FASBIGJBCAKVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-2-16-8(15)10(7-14)3-9(4-10)5-11(12,13)6-9/h2-7,14H2,1H3.
What are the key properties of ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate?
ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate has a molecular weight of 233.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 138991030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).